3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(5-methylpyridin-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide;4-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-oxo-4-phenylbutyl]-N,N-dimethylbenzamide | CAS No. 9064-47-5

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(5-methylpyridin-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide;4-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-oxo-4-phenylbutyl]-N,N-dimethylbenzamide

Basic Information

CAS Number

9064-47-5

Molecular Formula

C141H128Cl5N29O11S

Molecular Weight

2614 g/mol

AD

Basic Physical Properties

Solubility

H2O: soluble10mg/mL, clear to hazy, colorless to light yellow

CC1=CC=C(C=C1)CC(=O)C(CC2=CC=CC=C2)NC(=O)C=CC3=C(C=CC(=C3)Cl)N4C=NN=N4.CC1=CC2=C(C=C1)N=C(S2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5.CC1=CN=C(C=C1)CC(=O)C(CC2=CC=CC=C2)NC(=O)C=CC3=C(C=CC(=C3)Cl)N4C=NN=N4.CN(C)C(=O)C1=CC=C(C=C1)CC(=O)C(CC2=CC=CC=C2)NC(=O)C=CC3=C(C=CC(=C3)Cl)N4C=NN=N4.C1CCN(CC1)C2=CC=C(C=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5

InChI

InChI=1S/C31H31ClN6O2.C29H27ClN6O3.C28H23ClN6O2S.C27H24ClN5O2.C26H23ClN6O2/c32-26-12-15-29(38-22-33-35-36-38)25(21-26)11-16-31(40)34-28(19-23-7-3-1-4-8-23)30(39)20-24-9-13-27(14-10-24)37-17-5-2-6-18-37;1-35(2)29(39)22-10-8-21(9-11-22)17-27(37)25(16-20-6-4-3-5-7-20)32-28(38)15-12-23-18-24(30)13-14-26(23)36-19-31-33-34-36;1-18-7-10-22-26(13-18)38-28(32-22)16-25(36)23(14-19-5-3-2-4-6-19)31-27(37)12-8-20-15-21(29)9-11-24(20)35-17-30-33-34-35;1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33;1-18-7-10-22(28-16-18)15-25(34)23(13-19-5-3-2-4-6-19)30-26(35)12-8-20-14-21(27)9-11-24(20)33-17-29-31-32-33/h1,3-4,7-16,21-22,28H,2,5-6,17-20H2,(H,34,40);3-15,18-19,25H,16-17H2,1-2H3,(H,32,38);2-13,15,17,23H,14,16H2,1H3,(H,31,37);2-14,17-18,24H,15-16H2,1H3,(H,30,35);2-12,14,16-17,23H,13,15H2,1H3,(H,30,35)

InChIKey

FPVZEJZSOWQWOV-UHFFFAOYSA-N

Complexity

3990

Synonyms & References

English

  • Histone III (calfthymus) (9CI)
  • Histones
  • Histones nucleo from calf thymus
  • 9064-47-5
  • FPVZEJZSOWQWOV-UHFFFAOYSA-N

MDL Number

MFCD00131329

FAQ

What are the physical and chemical properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CAS: 9064-47-5)?

This compound is a crystalline solid with a molecular weight of approximately 700 g/mol. It has good solubility in organic solvents such as DMSO and poor solubility in water. Chemically, it is prone to hydrolysis in basic conditions. It is stable under normal storage conditions but should be protected from moisture and strong acids.

How is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CAS: 9064-47-5) typically synthesized?

This compound can be synthesized via a multi-step process involving the condensation of a tetrazole derivative with a substituted butanone intermediate. The reaction is typically carried out in the presence of a coupling agent like HATU and a base such as DIPEA. The product is isolated by column chromatography and recrystallization to achieve high purity.

What industries use 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CAS: 9064-47-5)?

This compound is primarily used in the pharmaceutical industry for its potential as a drug candidate. It may also have applications in the sensor industry due to its chemical reactivity and stability.

What precautions should be taken when handling 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CAS: 9064-47-5)?

When handling this compound, it is essential to use appropriate personal protective equipment (PPE) such as gloves and goggles. It should be stored in a fume hood to minimize exposure. In case of a spill, use appropriate absorbent materials and ensure proper disposal. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.

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